Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(dimethylamino)propyl)-, ethanedioate (1:1)
Basic information
- CAS
87997-50-0- Standard SMILES
C[NH+](C)CCCC1(C#N)c2ccccc2CSc2ccccc21.O=C([O-])C(=O)O- InChIKey
NGVBAIYSMAZTCC-UHFFFAOYSA-N- Molecular formula
- C22H24N2O4S
- Average molar mass
- 412.5 g/mol
- Monoisotopic mass
- 412.14567842
Names & identifiers
- Preferred name
- Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(dimethylamino)propyl)-, ethanedioate (1:1)
- IUPAC
- 3-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
11-(3-Dimethylaminopropyl)-6,11-dihydrodibenzo(b,e)thiepin-11-carbonitrile hydrogen oxalate6,11-Dihydro-11-(3-(dimethylamino)propyl)dibenzo(b,e)thiepin-11-carbonitrile ethanedioate87997-50-0Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(3-(dimethylamino)propyl)-, ethanedioate (1:1)RefChem:337104
Database identifiers
- CAS
87997-50-0- PubChem CID
- 55776
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 518
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Compound notes
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